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BioLiP

PDB CCD ID: LSI
Number of entries in BioLiP: 2
Chemical formula: C22 H22 N2 O5 Ru S
InChI: InChI=1S/C17H17N2O5S.C5H5.Ru/c1-9-8-25-16-13(15(22)19(16)14(9)17(23)24)18-12(21)7-6-11(20)10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,13,16H,6-8H2,1H3,(H,18,21)(H,23,24);1-5H;/t13-,16-;;/m1../s1
InChIKey: VVYXHQVDQWFSGH-DRUSRECESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C(C2SCC(C)=C(C(=O)O)N12)NC(=O)CCC(=O)C%10%13[Ru]84569%12%11(C7C3C4C5C67)C(C9%10)C%11C%12%13
OpenEye OEToolkits 2.0.6CC1=C(N2C(C(C2=O)NC(=O)CCC(=O)C34C5[Ru]3678923(C5C6C74)C4C8C9C2C34)SC1)C(=O)O
CACTVS 3.385[Ru].CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC(=O)C3CCCC3)C2=O)C(O)=O.C4CCCC4
OpenEye OEToolkits 2.0.6CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC(=O)C34C5[Ru]3678923(C5C6C74)C4C8C9C2C34)SC1)C(=O)O
CACTVS 3.385[Ru].CC1=C(N2[CH](SC1)[CH](NC(=O)CCC(=O)C3CCCC3)C2=O)C(O)=O.C4CCCC4
Name:ruthenocenyl-7-aminodesacetoxycephalosporanic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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